Round cell on 1,2,3 or 4 decimals before cell reduction.
1.4.20.24
1.4.20.25 - End
1.4.21 – POWDER -Sub-Menu #0
1.4.21.1 - Ag Mo Cu X
By default, the powder pattern is simulated for the wavelength specified on input or, when
absent, set to CuKa radiation..
The wavelength can be changed by clicking on the proper button.
The 'X' box has two functions:
1. To represent non-Cu,Mo,Ag input wavelength.
2. Clicking on 'X' will reintroduce the input wavelength.
1.4.21.2 - Lambda
Option to enter the wavelength to be used via the keyboard...
1.4.21.3 - VertScale
Vertical Scale Blow-up function to see weaker details. The click position determines the
scale.
1.4.21.4 – HorsScale - TwoThetaMax
Maximum resolution of the powder pattern in 2-Theta. Clickable values are: 20, 40, 60, 80
and 180 degrees. The default is 40 degrees in 2-Theta for Cu and 20 degrees for Ag and Mo.
1.4.21.5 - StepSize
By default, the simulated powder pattern is sampled at 0.02 Degree in 2-Theta. Alternative
selections are 0.01, 0.02, 0.03, 0.04 & 0.05 Degree.
1.4.21.6 - LineWidth
Parameter determining the linewidth of the reflection represented by the Lorentzian
function. L(x) = Intensity / (1 + A * x**2). Click values for A are 100.0, 10.0, 1.0, 0.1, 0.01.
1.4.21.19 - ListRefl
A reflection list sorted on theta up to TwoThetaMax of the powder pattern display.
Keyboard instruction: LIST twotheta
1.4.21.21 - Displ-d-value
Display d-values toggle. This option plots d-values for strong enough powder lines.
1.4.21.22 - Displ-Theta-value
Display Theta-values toggle. This option provides for the display of theta values for strong
enough reflections.
1.4.21.23 - Decoration Toggle
Option to omit the info displayed on the outline of the display.
Create hardcopy of the display output in PostScript format.
1.4.21.25 - END
Terminate this tool.
1.4.22 – CONTOUR SUB-MENU #0
1.4.22.1 – Options Sub-menu
1.4.22.2 - Fobs MAP
Selection of Contoured Fourier map (RED).
1.4.22.3 - 2Fo-Fc MAP
Selection of Contoured Special (i.e. with coefficients 2Fo-Fc) Fourier map (RED).
1.4.22.4 - Fo-Fc MAP
Contouring of difference Fourier map selected (RED).
1.4.22.5 - SQUEEZE MAP
Contouring of a SQUEEZE Fourier map. This option features a special difference Fourier
map where F(obs) is assigned a phase corresponding to F(calc) based on both the
contributions of the ordered part of the model and the disordered part (as obtained by back-
Fourier transformation of the density found in the disorder region) of the structure. F(calc)
consists of the contribution of the ordered part of the structure.
A SQUEEZE map should provide a clearer image of the density in a disorder region than
obtainable with a standard difference map where Fobs is assigned the phase of Fcalc.
A prior SQUEEZE calculation, providing the relevant information on '.hkp' is required for
this option.
1.4.22.6 - PLANE-TNCP
Fourier section plane is defined by three points (Either by Label or with fractional
coordinates):
1. Point defining x-axis (Default = [1 0 0])
2. Origin (Default = [0 0 0])
3. Third Point in Plane (Default = [0 1 0])
The three atoms can be defined either by clicking on atoms in the ORTEP figure or by
typing the atom name in the interactive input window.
Atoms that should be left out from the structure factor calculation can be indicated by
clicking as well (click om OMITfromSFC)
1.4.22.7 - PLANE-ABCD
With this option the Fourier section can be defined with the specification of the 4 constants a,b,c,d
that define the plane in ax + by + cz = d. Two other pieces of information are needed to define the
rotation about the plane normal.
1.4.22.8 - PLANE-BISECT
Section planes defined by ..
1.4.22.9 - PLANE PERP
Section plane defined by .
1.4.22.10 - DIFF MAP XY,XZ,YZ Sections
Contouring of difference Fourier map with sections parallel to XY, XZ or YZ respectively.
1.4.22.11 - PLANE-DIS-TOL
Atoms sites within a tolerance (Default = 1.5 Angstrom) are shown with a cross in the
coutoured map. Atom site crossed are given in white when they are within the stepsize
(default = 0.3 Angstrom) from the plane and blue otherwise.
1.4.22.12 - VertAngSize
This button allows for the setting of the angstrom size of the Fourier section in the vertical
(y) direction. The size in the horizontal direction is scaled accordingly.
1.4.22.13 - HORS SHIFT
This feature allows for moving the display window over the contour map in the horizontal
direction. Clicking in one or the three right boxes moves the window to the right (and the
contents to the left) with smaller to larger step size) Clicking in one or the three left boxes
moves the window to the left (and the contents to the right) with smaller to larger step size).
1.4.22.14 - VERT SHIFT
This feature allows for moving the display window over the contour map in the vertical
direction. Clicking in one or the three right boxes moves the window in the upward
direction (and the contents downwards) with smaller to larger step size) Clicking in one or
the three left boxes moves the window in the downward direction (and the contents upwards
) with smaller to larger step size).
1.4.22.15 - Z-ROTATION
This feature allows for rotating the contour map about an axis perpendicular to the drawing.
Rotations: -90, -60, -30, 30, 60, 90. Clicking in one or the three right boxes moves the map
contents clockwise around the origin, with smaller to larger step size. Clicking in one or the
three left boxes moves the map contents anti-clockwise around the origin, with smaller to
larger step size. Keyboard instruction: ZROT angle
1.4.22.16 - SHOW BONDS Toggle
B
onds between atoms close to the contoured map plane can be shown on the map.
This feature may be toggled on/off by clicking in this box.
1.4.22.17 - LABEL ATOMS Toggle
Atoms within a certain distance range from the contoured map level are optionally labelled.
The label toggle implements this option.
1.4.22.18 - SECTION STEP SIZE
The section step size (Default 0.3 Angstrom)is shown above the contoured map. The step
size may be set to another value by position sensitive clicking in the menu box.
1.4.22.19 - CHANGE CONTOUR LEVEL
The current contour level step is shown above the contoured map, next to the map-type. The
contour level step size (e/Ang**3) can be changed by clicking in the click position sensitive
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